1-[[3-bromo-5-[(butylcarbamothioylamino)methyl]phenyl]methyl]-3-butylthiourea

C18H29BrN4S2 — CID 10527312

IUPAC1-[[3-bromo-5-[(butylcarbamothioylamino)methyl]phenyl]methyl]-3-butylthiourea
SMILESCCCCNC(=S)NCc1cc(Br)cc(CNC(=S)NCCCC)c1
InChIInChI=1S/C18H29BrN4S2/c1-3-5-7-20-17(24)22-12-14-9-15(11-16(19)10-14)13-23-18(25)21-8-6-4-2/h9-11H,3-8,12-13H2,1-2H3,(H2,20,22,24)(H2,21,23,25)
InChIKeyMQJRCXFWNBDRRS-UHFFFAOYSA-N
MW445.50 g/mol
LogP3.98
Rot. Bonds10

About 1-[[3-bromo-5-[(butylcarbamothioylamino)methyl]phenyl]methyl]-3-butylthiourea

1-[[3-bromo-5-[(butylcarbamothioylamino)methyl]phenyl]methyl]-3-butylthiourea (PubChem CID 10527312) has the molecular formula C18H29BrN4S2 and a molecular weight of 445.50 g/mol. Its IUPAC name is 1-[[3-bromo-5-[(butylcarbamothioylamino)methyl]phenyl]methyl]-3-butylthiourea.

Molecular Properties

Compound Name1-[[3-bromo-5-[(butylcarbamothioylamino)methyl]phenyl]methyl]-3-butylthiourea
PubChem CID10527312
Molecular FormulaC18H29BrN4S2
Molecular Weight445.50 g/mol
Exact Mass444.10
IUPAC Name1-[[3-bromo-5-[(butylcarbamothioylamino)methyl]phenyl]methyl]-3-butylthiourea
SMILESCCCCNC(=S)NCc1cc(Br)cc(CNC(=S)NCCCC)c1
InChIInChI=1S/C18H29BrN4S2/c1-3-5-7-20-17(24)22-12-14-9-15(11-16(19)10-14)13-23-18(25)21-8-6-4-2/h9-11H,3-8,12-13H2,1-2H3,(H2,20,22,24)(H2,21,23,25)
InChIKeyMQJRCXFWNBDRRS-UHFFFAOYSA-N
XLogP3.98
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromo-5-methylphenyl)-3-butylthiourea
CID 107582958
1-[(3-bromophenyl)methyl]-3-(3-ethoxypropyl)thiourea
CID 113228028
1-benzyl-3-undecylthiourea
CID 19651318
1-dodecyl-3-[(4-methylphenyl)methyl]thiourea
CID 19651407
N-[[3,5-bis(butylaminomethyl)phenyl]methyl]butan-1-amine
CID 10592779
1-butyl-3-heptylthiourea
CID 19650868
1-ethyl-3-[[3-[(ethylcarbamothioylamino)methyl]-5-methylphenyl]methyl]thiourea
CID 86082414
1-[(3-bromophenyl)methyl]-3-(2-hydroxyethyl)thiourea
CID 59050729
1-butyl-3-(3-hydroxypropyl)thiourea
CID 127063787
1-butyl-3-(butylcarbamothioylamino)thiourea
CID 5386096
1-(3-bromophenyl)-3-hexylthiourea
CID 9234398
1-(2-bromo-5-chlorophenyl)-3-butylthiourea
CID 116509564

Frequently Asked Questions

What is the IUPAC name of 1-[[3-bromo-5-[(butylcarbamothioylamino)methyl]phenyl]methyl]-3-butylthiourea?
The IUPAC name of 1-[[3-bromo-5-[(butylcarbamothioylamino)methyl]phenyl]methyl]-3-butylthiourea (CID 10527312) is 1-[[3-bromo-5-[(butylcarbamothioylamino)methyl]phenyl]methyl]-3-butylthiourea.
What is the SMILES notation for 1-[[3-bromo-5-[(butylcarbamothioylamino)methyl]phenyl]methyl]-3-butylthiourea?
The canonical SMILES for 1-[[3-bromo-5-[(butylcarbamothioylamino)methyl]phenyl]methyl]-3-butylthiourea is CCCCNC(=S)NCc1cc(Br)cc(CNC(=S)NCCCC)c1.
What is the InChIKey of 1-[[3-bromo-5-[(butylcarbamothioylamino)methyl]phenyl]methyl]-3-butylthiourea?
The InChIKey is MQJRCXFWNBDRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrN4S2/c1-3-5-7-20-17(24)22-12-14-9-15(11-16(19)10-14)13-23-18(25)21-8-6-4-2/h9-11H,3-8,12-13H2,1-2H3,(H2,20,22,24)(H2,21,23,25).
What are the key properties of 1-[[3-bromo-5-[(butylcarbamothioylamino)methyl]phenyl]methyl]-3-butylthiourea?
1-[[3-bromo-5-[(butylcarbamothioylamino)methyl]phenyl]methyl]-3-butylthiourea has a molecular weight of 445.50 g/mol, XLogP of 3.98, 10 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-bromo-5-[(butylcarbamothioylamino)methyl]phenyl]methyl]-3-butylthiourea is sourced from PubChem (CID 10527312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).